Myricananin A
PubChem CID: 25141365
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| Compound Synonyms | MYRICANANIN A, 1079941-35-7, (8S,9S)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol, (8S,9S)-16-methoxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol, CHEMBL490837, SCHEMBL16488701, HY-N3226, AKOS032962412, FS-10118, CS-0023641 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,9S)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZABHYVQENRBSDL-ROUUACIJSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.912 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.12 |
| Compound Name | Myricananin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2301234 |
| Inchi | InChI=1S/C20H24O5/c1-25-19-11-12-4-2-3-5-17(22)18(23)10-13-6-7-16(21)14(8-13)15(9-12)20(19)24/h6-9,11,17-18,21-24H,2-5,10H2,1H3/t17-,18-/m0/s1 |
| Smiles | COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)C[C@@H]([C@H](CCCC2)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients